ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C24H28N4O3 — CID 4859563

IUPACethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1
InChIInChI=1S/C24H28N4O3/c1-2-31-23(30)20-21(19-11-7-4-8-12-19)25-24(26-22(20)29)28-15-13-27(14-16-28)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,25,26,29)
InChIKeyZRXWWPWDHIPZAG-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4859563) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4859563
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1
InChIInChI=1S/C24H28N4O3/c1-2-31-23(30)20-21(19-11-7-4-8-12-19)25-24(26-22(20)29)28-15-13-27(14-16-28)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,25,26,29)
InChIKeyZRXWWPWDHIPZAG-UHFFFAOYSA-N
XLogP2.21
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 4859563) is ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccccc1.
What is the InChIKey of ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZRXWWPWDHIPZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-31-23(30)20-21(19-11-7-4-8-12-19)25-24(26-22(20)29)28-15-13-27(14-16-28)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,25,26,29).
What are the key properties of ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4859563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).